Materials Data on Mg5In by Materials Project

Abstract

Mg5In crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. Both Mg–In bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. There are one shorter (3.21 Å) and one longer (3.24 Å) Mg–In bond lengths. In the third Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–In bond lengths are 3.15 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, and faces with twenty MgMg10In2 cuboctahedra.